methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate

C15H20N2O5 — CID 45271617

IUPACmethyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
SMILESCOC(=O)CN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)OC
InChIInChI=1S/C15H20N2O5/c1-16(2)12-7-5-11(6-8-12)9-17(10-13(18)21-3)14(19)15(20)22-4/h5-8H,9-10H2,1-4H3
InChIKeyKXNDPWBGLDZZSF-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.43
Rot. Bonds5

About methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate

methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate (PubChem CID 45271617) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
PubChem CID45271617
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
SMILESCOC(=O)CN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)OC
InChIInChI=1S/C15H20N2O5/c1-16(2)12-7-5-11(6-8-12)9-17(10-13(18)21-3)14(19)15(20)22-4/h5-8H,9-10H2,1-4H3
InChIKeyKXNDPWBGLDZZSF-UHFFFAOYSA-N
XLogP0.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Metalaxyl
CID 42586
(R)-Metalaxyl
CID 11150163
Metolachlor OA
CID 15842092
alachlor OXA
CID 14924483
rac-Metalaxyl Carboxylic Acid
CID 13073467
Acetochlor oxanilic acid
CID 15842091
Dimethachlor OXA
CID 86290105
(R)-Metalaxyl acid
CID 57183928
[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,
CID 449125
Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
2-[N-(Carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid
CID 139596232
2-(N-[(2R)-1-Methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid
CID 139596642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate (CID 45271617) is methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate is COC(=O)CN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)OC.
What is the InChIKey of methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
The InChIKey is KXNDPWBGLDZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-16(2)12-7-5-11(6-8-12)9-17(10-13(18)21-3)14(19)15(20)22-4/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate has a molecular weight of 308.33 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)phenyl]methyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate is sourced from PubChem (CID 45271617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).